Bioactive Compound Details

BioIDbio3043
NameFOSNETUPITANT
ChEMBL IDCHEMBL3989917
Molecular FormulaC31H35F6N4O5P
Molecular Weight688.61
Molecular Weight (Monoisotopic)688.2249
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms07-PNET|FOSNETUPITANT
SmilesCc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InchiInChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)
Inchi KeyHZIYEEMJNBKMJH-UHFFFAOYSA-N
Molecular SpeciesACID
TargetsNone
BioactivitiesNone
Np Likeness Score-0.73
Records Key['FOSNETUPITANT']
Records Name['FOSNETUPITANT']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure